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Diallyl 2,6-pyridinedicarboxylate
O=C(OCC=C)c1cccc(n1)C(=O)OCC=C
InChI=1S/C13H13NO4/c1-3-8-17-12(15)10-6-5-7-11(14-10)13(16)18-9-4-2/h3-7H,1-2,8-9H2
LHCFWOMDCLBIQN-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.22 (Adapted Stein & Brown method) Melting Pt (deg C): 36.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00065 (Modified Grain method) Subcooled liquid VP: 0.000821 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1195 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -7.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8236 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7190 (weeks-months) Biowin4 (Primary Survey Model) : 3.9302 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7912 Biowin6 (MITI Non-Linear Model): 0.7704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1454 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.109 Pa (0.000821 mm Hg) Log Koa (Koawin est ): 9.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-005 Octanol/air (Koa) model: 0.000412 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000989 Mackay model : 0.00219 Octanol/air (Koa) model: 0.0319 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.6275 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.307 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 420.4 Log Koc: 2.624 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.166E-001 L/mol-sec Kb Half-Life at pH 8: 37.030 days Kb Half-Life at pH 7: 1.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.483 (BCF = 3.038) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.823E+006 hours (7.596E+004 days) Half-Life from Model Lake : 1.989E+007 hours (8.287E+005 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00558 3.29 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.18e+003 hr
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